1-ethenyl-4-[4-[[(1Z,3Z)-4-ethoxy-2,3-difluorohexa-1,3,5-trienoxy]methyl]cyclohexyl]cyclohexane

C23H34F2O2 — CID 126727581

IUPAC1-ethenyl-4-[4-[[(1Z,3Z)-4-ethoxy-2,3-difluorohexa-1,3,5-trienoxy]methyl]cyclohexyl]cyclohexane
SMILESC=C/C(OCC)=C(F)\C(F)=C\OCC1CCC(C2CCC(C=C)CC2)CC1
InChIInChI=1S/C23H34F2O2/c1-4-17-7-11-19(12-8-17)20-13-9-18(10-14-20)15-26-16-21(24)23(25)22(5-2)27-6-3/h4-5,16-20H,1-2,6-15H2,3H3/b21-16-,23-22-
InChIKeyMNCFOZLUCQGMFY-DMBQCRFLSA-N
MW380.52 g/mol
LogP7.02
Rot. Bonds9

About 1-ethenyl-4-[4-[[(1Z,3Z)-4-ethoxy-2,3-difluorohexa-1,3,5-trienoxy]methyl]cyclohexyl]cyclohexane

1-ethenyl-4-[4-[[(1Z,3Z)-4-ethoxy-2,3-difluorohexa-1,3,5-trienoxy]methyl]cyclohexyl]cyclohexane (PubChem CID 126727581) has the molecular formula C23H34F2O2 and a molecular weight of 380.52 g/mol. Its IUPAC name is 1-ethenyl-4-[4-[[(1Z,3Z)-4-ethoxy-2,3-difluorohexa-1,3,5-trienoxy]methyl]cyclohexyl]cyclohexane.

Molecular Properties

Compound Name1-ethenyl-4-[4-[[(1Z,3Z)-4-ethoxy-2,3-difluorohexa-1,3,5-trienoxy]methyl]cyclohexyl]cyclohexane
PubChem CID126727581
Molecular FormulaC23H34F2O2
Molecular Weight380.52 g/mol
Exact Mass380.25
IUPAC Name1-ethenyl-4-[4-[[(1Z,3Z)-4-ethoxy-2,3-difluorohexa-1,3,5-trienoxy]methyl]cyclohexyl]cyclohexane
SMILESC=C/C(OCC)=C(F)\C(F)=C\OCC1CCC(C2CCC(C=C)CC2)CC1
InChIInChI=1S/C23H34F2O2/c1-4-17-7-11-19(12-8-17)20-13-9-18(10-14-20)15-26-16-21(24)23(25)22(5-2)27-6-3/h4-5,16-20H,1-2,6-15H2,3H3/b21-16-,23-22-
InChIKeyMNCFOZLUCQGMFY-DMBQCRFLSA-N
XLogP7.02
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.52
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3-[[4-(4-Ethyl-2,3-difluorocyclohexa-2,4-dien-1-yl)cyclohexyl]methoxy]-1,2-difluoro-6-(4-methylcyclohexyl)cyclohexa-1,3-diene
CID 68361800
3-Ethoxy-6-[4-[[4-(4-ethylcyclohexyl)-5,6-difluorocyclohexa-1,5-dien-1-yl]oxymethyl]cyclohexyl]-1,2-difluorocyclohexa-1,3-diene
CID 68362008
3-[[4-(2,3-Difluoro-4-methylcyclohexa-2,4-dien-1-yl)cyclohexyl]methoxy]-1,2-difluoro-6-(4-propylcyclohexyl)cyclohexa-1,3-diene
CID 68362014
6-Cyclohexyl-3-[[4-(2,3-difluoro-4-methylcyclohexa-2,4-dien-1-yl)cyclohexyl]methoxy]-1,2-difluorocyclohexa-1,3-diene
CID 68362043
3-[[4-(2,3-Difluoro-4-methoxycyclohexa-2,4-dien-1-yl)cyclohexyl]methoxy]-6-(4-ethylcyclohexyl)-1,2-difluorocyclohexa-1,3-diene
CID 68362115
1,5-Difluoro-2-(1,1,2,3,3,3-hexafluoropropoxy)-5-[4-[4-(methoxymethyl)cyclohexyl]cyclohexyl]cyclohexa-1,3-diene
CID 88372341
1,5-Difluoro-2-(1,1,2,3,3,3-hexafluoropropoxy)-5-[2-[4-[4-(methoxymethyl)cyclohexyl]cyclohexyl]ethyl]cyclohexa-1,3-diene
CID 88372374
2-[4-[4-[[5,6-difluoro-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexa-1,5-dien-1-yl]oxymethyl]cyclohexyl]-5,6-difluorocyclohexa-1,5-dien-1-yl]oxirane
CID 88953314
3-[[4-[(2Z,4Z)-4-(4-ethylcyclohexyl)-2,3-difluorohepta-2,4,6-trienyl]cyclohexyl]methoxy]-1-fluoro-6-methoxycyclohexene
CID 88953622
1-[4-[(1E,3Z,5Z)-5,6-difluoro-4-[4-[[(2E,4E)-5-fluoro-6-propoxyhexa-2,4-dien-3-yl]oxymethyl]cyclohexyl]hepta-1,3,5-trienyl]cyclohexyl]ethanol
CID 88953656
2-[[4-[(2Z,4Z)-2,3-difluoro-4-(4-methoxycyclohexyl)hepta-2,4,6-trienyl]cyclohexyl]methoxy]-3-fluoro-5-methoxycyclohexa-1,3-diene
CID 88953658
2,3-Difluoro-1-oct-1-en-3-yloxy-4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexane
CID 89341006

Frequently Asked Questions

What is the IUPAC name of 1-ethenyl-4-[4-[[(1Z,3Z)-4-ethoxy-2,3-difluorohexa-1,3,5-trienoxy]methyl]cyclohexyl]cyclohexane?
The IUPAC name of 1-ethenyl-4-[4-[[(1Z,3Z)-4-ethoxy-2,3-difluorohexa-1,3,5-trienoxy]methyl]cyclohexyl]cyclohexane (CID 126727581) is 1-ethenyl-4-[4-[[(1Z,3Z)-4-ethoxy-2,3-difluorohexa-1,3,5-trienoxy]methyl]cyclohexyl]cyclohexane.
What is the SMILES notation for 1-ethenyl-4-[4-[[(1Z,3Z)-4-ethoxy-2,3-difluorohexa-1,3,5-trienoxy]methyl]cyclohexyl]cyclohexane?
The canonical SMILES for 1-ethenyl-4-[4-[[(1Z,3Z)-4-ethoxy-2,3-difluorohexa-1,3,5-trienoxy]methyl]cyclohexyl]cyclohexane is C=C/C(OCC)=C(F)\C(F)=C\OCC1CCC(C2CCC(C=C)CC2)CC1.
What is the InChIKey of 1-ethenyl-4-[4-[[(1Z,3Z)-4-ethoxy-2,3-difluorohexa-1,3,5-trienoxy]methyl]cyclohexyl]cyclohexane?
The InChIKey is MNCFOZLUCQGMFY-DMBQCRFLSA-N. The full InChI is InChI=1S/C23H34F2O2/c1-4-17-7-11-19(12-8-17)20-13-9-18(10-14-20)15-26-16-21(24)23(25)22(5-2)27-6-3/h4-5,16-20H,1-2,6-15H2,3H3/b21-16-,23-22-.
What are the key properties of 1-ethenyl-4-[4-[[(1Z,3Z)-4-ethoxy-2,3-difluorohexa-1,3,5-trienoxy]methyl]cyclohexyl]cyclohexane?
1-ethenyl-4-[4-[[(1Z,3Z)-4-ethoxy-2,3-difluorohexa-1,3,5-trienoxy]methyl]cyclohexyl]cyclohexane has a molecular weight of 380.52 g/mol, XLogP of 7.02, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-4-[4-[[(1Z,3Z)-4-ethoxy-2,3-difluorohexa-1,3,5-trienoxy]methyl]cyclohexyl]cyclohexane is sourced from PubChem (CID 126727581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).